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MMsINC code: MMs00315440

Type: Ionized
Formula: C₁₅H₁₀N₃O₃S-

SMILES:

s1cc(nc1Nc1cc(C(=O)[O-])c(O)cc1)-c1cccnc1

InChI:

InChI=1/C15H11N3O3S/c19-13-4-3-10(6-11(13)14(20)21)17-15-18-12(8-22-15)9-2-1-5-16-7-9/h1-8,19H,(H,17,18)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0241 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -3.48151	SlogP: 2.0178	Reactive groups: 0

Topological Properties
Globularity: 0.0107279	Sterimol/B1: 2.36735	Sterimol/B2: 3.12423	Sterimol/B3: 3.31697
Sterimol/B4: 5.62868	Sterimol/L: 17.6761

Surface and Volume Properties
Accessible surface: 520.147	Positive charged surface: 274.705	Negative charged surface: 245.442	Volume: 268.375
Hydrophobic surface: 348.21	Hydrophilic surface: 171.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00315439
ASINEX-ZINC04178420